LAMMPS (18 Feb 2013)
# LJ test of msst shock dynamics

# Energy in eV, time in ps, distance in angstroms.
units		metal
boundary        p p p

atom_style	atomic
timestep        1e-03

lattice		fcc 5.3589
Lattice spacing in x,y,z = 5.3589 5.3589 5.3589

## Specify the box as a given number of unit cells.
region		box1 block 0 18 0 18 0 18 units lattice

## Instantiate the system.
create_box	1 box1
Created orthogonal box = (0 0 0) to (96.4602 96.4602 96.4602)
  1 by 2 by 2 MPI processor grid
create_atoms    1 region box1
Created 23328 atoms

mass		1 40.00

# Initial velocities correspond to around 300K.
velocity   all create 600.0 9999

pair_style	lj/cut  10
pair_coeff	1 1 0.01032 3.405

timestep 2e-3

# Equilibrate the system
fix	      2 all nve
thermo		10

run		100
Memory usage per processor = 5.55383 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          600   -1943.9014            0   -134.75058    992.06384 
      10    586.47212   -1917.4465            0   -149.08565    1305.7368 
      20    540.13678   -1779.3375            0   -150.68935    2488.8545 
      30    450.11466   -1508.2891            0   -151.08028    4655.1306 
      40    332.99843   -1155.1208            0   -151.04685    7357.5162 
      50     259.2571   -932.72753            0    -151.0022    9086.2087 
      60    256.22581   -923.67654            0    -151.0913    9257.1571 
      70    281.12085   -998.79866            0   -151.14863    8759.7887 
      80    299.37658   -1053.8476            0    -151.1519    8352.9467 
      90    304.24026   -1068.4941            0   -151.13319    8218.1594 
     100     301.9683   -1061.6332            0   -151.12284    8244.1277 
Loop time of 0.921801 on 4 procs for 100 steps with 23328 atoms

Pair  time (%) = 0.834578 (90.5377)
Neigh time (%) = 0.0168348 (1.82629)
Comm  time (%) = 0.0523829 (5.68267)
Outpt time (%) = 0.000578165 (0.0627212)
Other time (%) = 0.0174276 (1.8906)

Nlocal:    5832 ave 5850 max 5813 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Nghost:    10571 ave 10590 max 10553 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Neighs:    545762 ave 548069 max 543643 min
Histogram: 1 0 0 1 0 1 0 0 0 1

Total # of neighbors = 2183047
Ave neighs/atom = 93.5805
Neighbor list builds = 1
Dangerous builds = 0
unfix		 2

# MSST fix
fix		msst all msst z 28.0 q 200 mu 3e2 tscale 0.01
MSST parameters:
  Shock in z direction
  Cell mass-like parameter qmass (units of mass^2/length^4) =  2.00000e+02
  Shock velocity =  2.80000e+01
  Artificial viscosity (units of mass/length/time) =  3.00000e+02
  Initial pressure calculated on first step
  Initial volume calculated on first step
  Initial energy calculated on first step

# this is needed to make etotal equal the MSST conserved quantity
fix_modify msst energy yes

variable dhug equal f_msst[1]
variable dray equal f_msst[2]
variable lgr_vel equal f_msst[3]
variable lgr_pos equal f_msst[4]

thermo_style custom step temp ke pe lx ly lz pxx pyy pzz etotal 	     v_dhug v_dray v_lgr_vel v_lgr_pos f_msst

#dump		id all atom 50 dump.msst

#dump		1 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
#dump_modify	1 pad 3

run	        100
Fix MSST v0 =  8.97521e+05
Fix MSST p0 =  8.18624e+03
Fix MSST e0 = to be -1.51123e+02
Fix MSST initial strain rate of -3.19005e-02 established by reducing temperature by factor of  1.00000e-02
Memory usage per processor = 5.55383 Mbytes
Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng dhug dray lgr_vel lgr_pos msst 
     100    298.94862    901.40524   -1052.5281      96.4602      96.4602      96.4602    8270.9151    8253.4662    8175.4946   -151.12284    1.5098415   -10.744684            0            0    9.1051034 
     110    296.49826    894.01679    -1045.224      96.4602      96.4602    96.399609    8338.4937    8340.5504    8294.9909   -151.20723    1.4327442     23.73173  0.017588167  -0.55980562    5.6560557 
     120    295.97607    892.44225   -1043.7239      96.4602      96.4602    96.340904    8377.6797     8385.921    8378.3042   -151.28169    1.3584606    24.672199  0.034628719   -1.1192655    2.2953307 
     130    297.34893    896.58179    -1047.945      96.4602      96.4602    96.284029    8379.2516    8394.8806    8416.2669   -151.36322    1.2881444   -17.170168  0.051138087   -1.6783905  -0.96527961 
     140    299.71946    903.72952   -1055.1787      96.4602      96.4602     96.22888    8357.0358    8388.6743    8424.3188   -151.44922     1.221125   -86.501161  0.067146366   -2.2371908   -4.1195182 
     150    301.79241    909.97998   -1061.4976      96.4602      96.4602    96.175327    8332.7118    8393.7027    8434.6177   -151.51765    1.1560248   -151.34689  0.082691635   -2.7956762    -7.172084 
     160    303.18249    914.17141   -1065.7667      96.4602      96.4602    96.123244    8321.1154    8413.1248    8454.5596   -151.59527    1.0977348    -204.4864  0.097810061   -3.3538554   -10.134387 
     170    304.34089    917.66428   -1069.3198      96.4602      96.4602    96.072522    8327.6227    8431.1177      8467.92   -151.65554    1.0390628   -262.29751   0.11253339   -3.9117366    -13.01442 
     180    305.86343    922.25514   -1073.9633      96.4602      96.4602    96.023049    8345.1853    8432.5201    8461.3276   -151.70813   0.97863988   -338.30793   0.12689398   -4.4693274   -15.815462 
     190    307.44054    927.01052   -1078.7892      96.4602      96.4602      95.9747    8368.4081    8427.5109     8450.584   -151.77867   0.92329631   -416.89333    0.1409285   -5.0266346   -18.541801 
     200    308.43619    930.01265   -1081.8521      96.4602      96.4602    95.927349    8393.2058    8443.1265    8454.6733   -151.83947    0.8723277   -479.24592    0.1546734   -5.5836644    -21.20378 
Loop time of 1.17268 on 4 procs for 100 steps with 23328 atoms

Pair  time (%) = 0.841547 (71.7624)
Neigh time (%) = 0.0342548 (2.92106)
Comm  time (%) = 0.0479164 (4.08604)
Outpt time (%) = 0.00436926 (0.372586)
Other time (%) = 0.244597 (20.8579)

Nlocal:    5832 ave 5874 max 5803 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Nghost:    10563.8 ave 10588 max 10526 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Neighs:    545708 ave 550787 max 542668 min
Histogram: 2 0 0 0 1 0 0 0 0 1

Total # of neighbors = 2182834
Ave neighs/atom = 93.5714
Neighbor list builds = 2
Dangerous builds = 0
